Mat3ra 2D, Season 2, Episode 3 - Electronic Structure.
Recording of the Mat3ra.com webinar - Mat3ra 2D: Season 2, Episode 3 - calculating electronic structure - band structure, band gaps, density of states. 0:00 Introductory Remarks from TB 2:22 Today's Agenda 5:35 The Software Stack Components 8:40 Implementation Details: Ontologies, Categorization 10:27 What we will cover today 11:50 Band Structure of Graphene: explanation 14:44 Band Structure of Graphene: demo on jupyterlite.mat3ra.com 20:25 Band Gaps of MoS2: explanation 22:07 Band Gaps of MoS2: demo on jupyterlite.mat3ra.com 26:20 Band Structure of Si (HSE): explanation 27:15 Band Structure of Si (HSE): demo on jupyterlite.mat3ra.com 29:50 Band Structure of FeO (magn, DFT+U): explanation 31:25 Band Structure of FeO (magn, DFT+U): demo on jupyterlite.mat3ra.com 40:35 Where to access notebooks 42:26 Summary 43:10 Q&A The presentation is available at: https://docs.google.com/presentation/...
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